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- ChemComp-BOU: (2R,4S)-2-[(1R)-1-{[(2'-carboxybiphenyl-2-yl)carbonyl]amino}-2-ox... -

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Basic information

EntryDatabase: PDB chemical components / ID: BOU
NameName: (2R,4S)-2-[(1R)-1-{[(2'-carboxybiphenyl-2-yl)carbonyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic
Synonyms: CBAP, open form; benzoyl-6-amino penicilloic acid, open form

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Chemical information

Composition
Formula: C22H22N2O6S / Number of atoms: 53 / Formula weight: 442.485 / Formal charge: 0
Others

3q7z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BOU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3Q7Z
History
Create componentJun 13, 2011
Other modificationJun 29, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)c3ccccc3c2ccccc2C(=O)O
CACTVS 3.370CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)c2ccccc2c3ccccc3C(O)=O)C=O
OpenEye OEToolkits 1.7.2CC1(C(NC(S1)C(C=O)NC(=O)c2ccccc2c3ccccc3C(=O)O)C(=O)O)C

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SMILES CANONICAL

CACTVS 3.370CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)c2ccccc2c3ccccc3C(O)=O)C=O
OpenEye OEToolkits 1.7.2CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)c2ccccc2c3ccccc3C(=O)O)C(=O)O)C

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InChI

InChI 1.03InChI=1S/C22H22N2O6S/c1-22(2)17(21(29)30)24-19(31-22)16(11-25)23-18(26)14-9-5-3-7-12(14)13-8-4-6-10-15(13)20(27)28/h3-11,16-17,19,24H,1-2H3,(H,23,26)(H,27,28)(H,29,30)/t16-,17+,19-/m1/s1

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InChIKey

InChI 1.03RFZQTRAFQUXQJP-ZIFCJYIRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,4S)-2-[(1R)-1-{[(2'-carboxybiphenyl-2-yl)carbonyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
OpenEye OEToolkits 1.7.2(2R,4S)-2-[(1R)-1-[[2-(2-carboxyphenyl)phenyl]carbonylamino]-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3q7z:
CBAP-acylated BlaR1 sensor domain from Staphylococcus aureus

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